N-[(3aR,6aS)-5-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-N-methyl-4-(2-oxopyrrolidin-1-yl)benzamide

C20H26N2O3 — CID 134702962

IUPACN-[(3aR,6aS)-5-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-N-methyl-4-(2-oxopyrrolidin-1-yl)benzamide
SMILESCN(C(=O)c1ccc(N2CCCC2=O)cc1)C1C[C@H]2CC(O)C[C@H]2C1
InChIInChI=1S/C20H26N2O3/c1-21(17-9-14-11-18(23)12-15(14)10-17)20(25)13-4-6-16(7-5-13)22-8-2-3-19(22)24/h4-7,14-15,17-18,23H,2-3,8-12H2,1H3/t14-,15+,17?,18?
InChIKeyKEHGTNXRONYZOZ-BXXOZEPKSA-N
MW342.44 g/mol
LogP2.43
Rot. Bonds3

About N-[(3aR,6aS)-5-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-N-methyl-4-(2-oxopyrrolidin-1-yl)benzamide

N-[(3aR,6aS)-5-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-N-methyl-4-(2-oxopyrrolidin-1-yl)benzamide (PubChem CID 134702962) has the molecular formula C20H26N2O3 and a molecular weight of 342.44 g/mol. Its IUPAC name is N-[(3aR,6aS)-5-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-N-methyl-4-(2-oxopyrrolidin-1-yl)benzamide.

Molecular Properties

Compound NameN-[(3aR,6aS)-5-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-N-methyl-4-(2-oxopyrrolidin-1-yl)benzamide
PubChem CID134702962
Molecular FormulaC20H26N2O3
Molecular Weight342.44 g/mol
Exact Mass342.19
IUPAC NameN-[(3aR,6aS)-5-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-N-methyl-4-(2-oxopyrrolidin-1-yl)benzamide
SMILESCN(C(=O)c1ccc(N2CCCC2=O)cc1)C1C[C@H]2CC(O)C[C@H]2C1
InChIInChI=1S/C20H26N2O3/c1-21(17-9-14-11-18(23)12-15(14)10-17)20(25)13-4-6-16(7-5-13)22-8-2-3-19(22)24/h4-7,14-15,17-18,23H,2-3,8-12H2,1H3/t14-,15+,17?,18?
InChIKeyKEHGTNXRONYZOZ-BXXOZEPKSA-N
XLogP2.43
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.44
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(3aR,6aS)-5-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-N-methyl-4-(2-oxopyrrolidin-1-yl)benzamide?
The IUPAC name of N-[(3aR,6aS)-5-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-N-methyl-4-(2-oxopyrrolidin-1-yl)benzamide (CID 134702962) is N-[(3aR,6aS)-5-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-N-methyl-4-(2-oxopyrrolidin-1-yl)benzamide.
What is the SMILES notation for N-[(3aR,6aS)-5-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-N-methyl-4-(2-oxopyrrolidin-1-yl)benzamide?
The canonical SMILES for N-[(3aR,6aS)-5-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-N-methyl-4-(2-oxopyrrolidin-1-yl)benzamide is CN(C(=O)c1ccc(N2CCCC2=O)cc1)C1C[C@H]2CC(O)C[C@H]2C1.
What is the InChIKey of N-[(3aR,6aS)-5-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-N-methyl-4-(2-oxopyrrolidin-1-yl)benzamide?
The InChIKey is KEHGTNXRONYZOZ-BXXOZEPKSA-N. The full InChI is InChI=1S/C20H26N2O3/c1-21(17-9-14-11-18(23)12-15(14)10-17)20(25)13-4-6-16(7-5-13)22-8-2-3-19(22)24/h4-7,14-15,17-18,23H,2-3,8-12H2,1H3/t14-,15+,17?,18?.
What are the key properties of N-[(3aR,6aS)-5-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-N-methyl-4-(2-oxopyrrolidin-1-yl)benzamide?
N-[(3aR,6aS)-5-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-N-methyl-4-(2-oxopyrrolidin-1-yl)benzamide has a molecular weight of 342.44 g/mol, XLogP of 2.43, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3aR,6aS)-5-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-N-methyl-4-(2-oxopyrrolidin-1-yl)benzamide is sourced from PubChem (CID 134702962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).